LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-512-g13c57ab9b5)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# monolayer MoS2
units      	metal
boundary   	p p f
processors	* * 1

atom_style 	atomic
read_data       single_layer_MoS2.data
Reading data file ...
  triclinic box = (0 0 -100) to (51.15232 44.299209 100) with tilt (25.57616 0 0)
WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221)
  2 by 2 by 1 MPI processor grid
  reading atoms ...
  768 atoms
  read_data CPU = 0.003 seconds

mass            * 32.065	# mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg
mass            1 95.94		# mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg

########################## Define potentials ################################
pair_style      sw/mod maxdelcs 0.25 0.35
pair_coeff      * * tmd.sw.mod Mo S S
Reading sw potential file tmd.sw.mod with DATE: 2018-03-26
#########################################################################

### Simulation settings ####
timestep        0.001
velocity        all create 300.0 12345

############################

# Output
thermo          500
thermo_style    custom step etotal pe ke temp
thermo_modify   lost warn

###### Run molecular dynamics ######
fix             thermostat all nve
run             5000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:
- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.158796
  ghost atom cutoff = 5.158796
  binsize = 2.579398, bins = 30 18 78
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair sw/mod, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.165 | 3.165 | 3.165 Mbytes
   Step         TotEng         PotEng         KinEng          Temp     
         0  -899.28605     -929.02881      29.742759      300          
       500  -899.28626     -922.45519      23.168929      233.69313    
      1000  -899.29247     -925.86547      26.573002      268.02828    
      1500  -899.27957     -916.95478      17.675214      178.28084    
      2000  -899.28171     -918.38728      19.105573      192.70814    
      2500  -899.28732     -922.50423      23.21691       234.17709    
      3000  -899.28195     -918.74112      19.459174      196.27473    
      3500  -899.27944     -918.03105      18.751604      189.13784    
      4000  -899.28397     -920.50737      21.223397      214.06955    
      4500  -899.28386     -919.79154      20.507685      206.85053    
      5000  -899.28077     -918.78947      19.508698      196.77425    
Loop time of 0.595509 on 4 procs for 5000 steps with 768 atoms

Performance: 725.430 ns/day, 0.033 hours/ns, 8396.182 timesteps/s, 6.448 Matom-step/s
99.9% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.4603     | 0.49732    | 0.54269    |   4.2 | 83.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03293    | 0.078347   | 0.11558    |  10.6 | 13.16
Output  | 0.00010079 | 0.00010935 | 0.00012827 |   0.0 |  0.02
Modify  | 0.0073413  | 0.0082665  | 0.0091767  |   0.7 |  1.39
Other   |            | 0.01146    |            |       |  1.92

Nlocal:            192 ave         194 max         190 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost:            194 ave         196 max         192 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs:              0 ave           0 max           0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:         5120 ave        5170 max        5070 min
Histogram: 1 0 0 0 0 2 0 0 0 1

Total # of neighbors = 20480
Ave neighs/atom = 26.666667
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
